Entering Gaussian System, Link 0=/sw/g98/g98

Input=co2_b3lyp.com

Output=co2_b3lyp.log

Initial command:

/sw/g98/l1.exe /scr/axel/Gau-582442.inp -scrdir=/scr/axel/

Entering Link 1 = /sw/g98/l1.exe PID= 541614.

Copyright (c) 1988,1990,1992,1993,1995,1998 Gaussian, Inc.

All Rights Reserved.

This is part of the Gaussian(R) 98 program. It is based on

the Gaussian 94(TM) system (copyright 1995 Gaussian, Inc.),

the Gaussian 92(TM) system (copyright 1992 Gaussian, Inc.),

the Gaussian 90(TM) system (copyright 1990 Gaussian, Inc.),

the Gaussian 88(TM) system (copyright 1988 Gaussian, Inc.),

the Gaussian 86(TM) system (copyright 1986 Carnegie Mellon

University), and the Gaussian 82(TM) system (copyright 1983

Carnegie Mellon University). Gaussian is a federally registered

trademark of Gaussian, Inc.

This software contains proprietary and confidential information,

including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be

used, copied, transmitted, or stored only in accord with that

written license.

The following legend is applicable only to US Government

contracts under DFARS:

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Use, duplication or disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c)(1)(ii) of the

Rights in Technical Data and Computer Software clause at DFARS

252.227-7013.

Gaussian, Inc.

Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA

The following legend is applicable only to US Government

contracts under FAR:

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Use, reproduction and disclosure by the US Government is subject

to restrictions as set forth in subparagraph (c) of the

Commercial Computer Software - Restricted Rights clause at FAR

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Gaussian, Inc.

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---------------------------------------------------------------

Warning -- This program may not be used in any manner that

competes with the business of Gaussian, Inc. or will provide

assistance to any competitor of Gaussian, Inc. The licensee

of this program is prohibited from giving any competitor of

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the user acknowledges that Gaussian, Inc. is engaged in the

business of creating and licensing software in the field of

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---------------------------------------------------------------

Cite this work as:

Gaussian 98, Revision A.6,

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,

M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr.,

R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam,

A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi,

V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo,

S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui,

K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari,

J. B. Foresman, J. Cioslowski, J. V. Ortiz, B. B. Stefanov, G. Liu,

A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin,

D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara,

C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen,

M. W. Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon,

E. S. Replogle, and J. A. Pople,

Gaussian, Inc., Pittsburgh PA, 1998.

***************************************

Gaussian 98: SGI-G98RevA.6 19-Oct-1998

8-Jun-2000

***************************************

%chk=co2.chk

-------------------------------

#b3lyp/6-31G(d) fopt=z-mat freq

-------------------------------

1/10=7,14=-1,18=40,26=3,38=1/1,3;

2/14=103,17=6,18=5/2;

3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;

4//1;

5/5=2,38=4,42=-5/2;

6/7=2,8=2,9=2,10=2,28=1/1;

7/29=1/1,2,3,16;

1/10=7,14=-1,18=40/3(1);

99//99;

2//2;

3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;

4/5=5,16=2/1;

5/5=2,38=4,42=-5/2;

7//1,2,3,16;

1/14=-1,18=40/3(-5);

2//2;

6/7=2,8=2,9=2,10=2,19=2,28=1/1;

99/9=1/99;

---------------------------------------

co2 optimization and frequency analysis

---------------------------------------

Symbolic Z-matrix:

Charge = 0 Multiplicity = 1

O

C 1 B1

X 2 1. 1 90.

O 2 B1 3 90. 1 180. 0

Variables:

B1 1.17

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

----------------------------

! Initial Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.17 estimate D2E/DX2 !

------------------------------------------------------------------------

Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06

Number of steps in this run= 20 maximum allowed number of steps= 100.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.170000( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.170000( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.170000

3 -1 0 1.000000 0.000000 1.170000

4 8 0 0.000000 0.000000 2.340000

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.170000 0.000000

3 X 1.539123 1.000000 0.000000

4 O 2.340000 1.170000 1.539123 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.170000

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.170000

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.5407387 11.5407387

Isotopes: O-16,C-12,O-16

The smallest eigenvalue of the nuclear repulsion Hessian is 2.37D+01.

Standard basis: 6-31G(d) (6D, 7F)

There are 14 symmetry adapted basis functions of AG symmetry.

There are 2 symmetry adapted basis functions of B1G symmetry.

There are 4 symmetry adapted basis functions of B2G symmetry.

There are 4 symmetry adapted basis functions of B3G symmetry.

There are 1 symmetry adapted basis functions of AU symmetry.

There are 10 symmetry adapted basis functions of B1U symmetry.

There are 5 symmetry adapted basis functions of B2U symmetry.

There are 5 symmetry adapted basis functions of B3U symmetry.

Crude estimate of integral set expansion from redundant integrals=1.014.

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

45 basis functions 84 primitive gaussians

11 alpha electrons 11 beta electrons

nuclear repulsion energy 57.8928956171 Hartrees.

One-electron integrals computed using PRISM.

NBasis= 45 RedAO= T NBF= 14 2 4 4 1 10 5 5

NBsUse= 45 1.00D-04 NBFU= 14 2 4 4 1 10 5 5

Projected INDO Guess.

Initial guess orbital symmetries:

Occupied (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG)

(SGU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU) (SGG) (SGG) (SGG) (SGG)

(?A) (?A) (SGG) (?A) (?A) (?A) (?A) (PIG) (PIG)

(PIG) (PIG) (PIG) (PIG) (?B) (SGU) (SGU) (SGU)

(SGU) (?B) (?B) (PIU) (PIU) (PIU) (PIU) (PIU)

(PIU)

Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.

Requested convergence on MAX density matrix=1.00D-06.

Keep R1 and R2 integrals in memory in canonical form, NReq= 1513623.

Integral accuracy reduced to 1.0D-05 until final iterations.

Initial convergence to 1.0D-05 achieved. Increase integral accuracy.

SCF Done: E(RB+HF-LYP) = -188.580937406 A.U. after 12 cycles

Convg = 0.1399D-08 -V/T = 2.0089

S**2 = 0.0000

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital Symmetries:

Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)

(PIU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)

(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)

(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)

(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)

(SGG) (SGG) (SGU)

The electronic state is 1-SGG.

Alpha occ. eigenvalues -- -19.23677 -19.23677 -10.38560 -1.16059 -1.11925

Alpha occ. eigenvalues -- -0.56249 -0.51653 -0.51248 -0.51248 -0.36994

Alpha occ. eigenvalues -- -0.36994

Alpha virt. eigenvalues -- 0.02933 0.02933 0.08390 0.36582 0.47272

Alpha virt. eigenvalues -- 0.47272 0.58376 0.73452 0.78152 0.87416

Alpha virt. eigenvalues -- 0.87416 1.03614 1.04141 1.04141 1.37697

Alpha virt. eigenvalues -- 1.39420 1.39421 1.40573 1.40573 1.72634

Alpha virt. eigenvalues -- 1.72634 1.83346 2.02686 2.02686 2.11978

Alpha virt. eigenvalues -- 2.11978 2.71793 2.91421 2.95254 2.95254

Alpha virt. eigenvalues -- 3.04785 3.74049 4.38706 4.44908

Condensed to atoms (all electrons):

1 2 3

1 O 7.794903 0.586652 -0.021696

2 C 0.586652 4.106976 0.586652

3 O -0.021696 0.586652 7.794903

Total atomic charges:

1

1 O -0.359860

2 C 0.719719

3 O -0.359860

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 O -0.359860

2 C 0.719719

3 O -0.359860

Sum of Mulliken charges= 0.00000

Electronic spatial extent (au): <R**2>= 113.7729

Charge= 0.0000 electrons

Dipole moment (Debye):

X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000

Quadrupole moment (Debye-Ang):

XX= -14.4549 YY= -14.4549 ZZ= -18.9173

XY= 0.0000 XZ= 0.0000 YZ= 0.0000

Octapole moment (Debye-Ang**2):

XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000

XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000

YYZ= 0.0000 XYZ= 0.0000

Hexadecapole moment (Debye-Ang**3):

XXXX= -10.3624 YYYY= -10.3624 ZZZZ= -100.6181 XXXY= 0.0000

XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000

ZZZY= 0.0000 XXYY= -3.4541 XXZZ= -18.0944 YYZZ= -18.0944

XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000

N-N= 5.789289561709D+01 E-N=-5.588023978983D+02 KE= 1.869085745719D+02

Symmetry AG KE= 1.008860030375D+02

Symmetry B1G KE= 1.325833341310D-33

Symmetry B2G KE= 4.896058650806D+00

Symmetry B3G KE= 4.896058650806D+00

Symmetry AU KE= 2.728621277801D-34

Symmetry B1U KE= 6.900778593884D+01

Symmetry B2U KE= 3.611334146965D+00

Symmetry B3U KE= 3.611334146964D+00

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000000000 0.000000000 0.001788423

2 6 0.000000000 0.000000000 0.000000000

3 8 0.000000000 0.000000000 -0.001788423

-------------------------------------------------------------------

Cartesian Forces: Max 0.001788423 RMS 0.000843070

------------------------------------------------------------------------

Internal Coordinate Forces (Hartree/Bohr or radian)

Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 O

2 C 1 -0.001788( 1)

X 2 0.000000( 2) 1 0.000000( 4)

3 O 2 -0.001788( 3) 3 0.000000( 5) 1 0.000000( 6) 0

------------------------------------------------------------------------

Internal Forces: Max 0.001788423 RMS 0.001032546

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Search for a local minimum.

Step number 1 out of a maximum of 20

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Second derivative matrix not updated -- first step.

The second derivative matrix:

B1

B1 2.42934

Eigenvalues --- 2.42934

RFO step: Lambda=-5.26637271D-06.

Linear search not attempted -- first point.

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

B1 2.21098 -0.00358 0.00000 -0.00147 -0.00147 2.20951

Item Value Threshold Converged?

Maximum Force 0.003577 0.000450 NO

RMS Force 0.003577 0.000300 NO

Maximum Displacement 0.001472 0.001800 YES

RMS Displacement 0.001472 0.001200 NO

Predicted change in Energy=-2.633181D-06

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.169221( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.169221( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.169221

3 -1 0 1.000000 0.000000 1.169221

4 8 0 0.000000 0.000000 2.338442

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.169221 0.000000

3 X 1.538531 1.000000 0.000000

4 O 2.338442 1.169221 1.538531 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.169221

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.169221

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.5561246 11.5561246

Isotopes: O-16,C-12,O-16

Standard basis: 6-31G(d) (6D, 7F)

There are 14 symmetry adapted basis functions of AG symmetry.

There are 2 symmetry adapted basis functions of B1G symmetry.

There are 4 symmetry adapted basis functions of B2G symmetry.

There are 4 symmetry adapted basis functions of B3G symmetry.

There are 1 symmetry adapted basis functions of AU symmetry.

There are 10 symmetry adapted basis functions of B1U symmetry.

There are 5 symmetry adapted basis functions of B2U symmetry.

There are 5 symmetry adapted basis functions of B3U symmetry.

Crude estimate of integral set expansion from redundant integrals=1.014.

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

45 basis functions 84 primitive gaussians

11 alpha electrons 11 beta electrons

nuclear repulsion energy 57.9314737612 Hartrees.

One-electron integrals computed using PRISM.

NBasis= 45 RedAO= T NBF= 14 2 4 4 1 10 5 5

NBsUse= 45 1.00D-04 NBFU= 14 2 4 4 1 10 5 5

Initial guess read from the read-write file:

Initial guess orbital symmetries:

Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)

(PIU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)

(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)

(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)

(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)

(SGG) (SGG) (SGU)

Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.

Requested convergence on MAX density matrix=1.00D-06.

Keep R1 and R2 integrals in memory in canonical form, NReq= 1513623.

SCF Done: E(RB+HF-LYP) = -188.580940212 A.U. after 6 cycles

Convg = 0.5253D-08 -V/T = 2.0089

S**2 = 0.0000

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000000000 0.000000000 0.000115894

2 6 0.000000000 0.000000000 0.000000000

3 8 0.000000000 0.000000000 -0.000115894

-------------------------------------------------------------------

Cartesian Forces: Max 0.000115894 RMS 0.000054633

------------------------------------------------------------------------

Internal Coordinate Forces (Hartree/Bohr or radian)

Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 O

2 C 1 -0.000116( 1)

X 2 0.000000( 2) 1 0.000000( 4)

3 O 2 -0.000116( 3) 3 0.000000( 5) 1 0.000000( 6) 0

------------------------------------------------------------------------

Internal Forces: Max 0.000115894 RMS 0.000066912

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Search for a local minimum.

Step number 2 out of a maximum of 20

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Update second derivatives using information from points 1 2

Trust test= 1.07D+00 RLast= 1.47D-03 DXMaxT set to 3.00D-01

The second derivative matrix:

B1

B1 2.27191

Eigenvalues --- 2.27191

RFO step: Lambda= 0.00000000D+00.

Quartic linear search produced a step of 0.06909.

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

B1 2.20951 -0.00023 -0.00010 0.00000 -0.00010 2.20941

Item Value Threshold Converged?

Maximum Force 0.000232 0.000450 YES

RMS Force 0.000232 0.000300 YES

Maximum Displacement 0.000102 0.001800 YES

RMS Displacement 0.000102 0.001200 YES

Predicted change in Energy=-1.175442D-08

Optimization completed.

-- Stationary point found.

----------------------------

! Optimized Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.1692 -DE/DX = -0.0002 !

------------------------------------------------------------------------

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.169221( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.169221( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.169221

3 -1 0 1.000000 0.000000 1.169221

4 8 0 0.000000 0.000000 2.338442

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.169221 0.000000

3 X 1.538531 1.000000 0.000000

4 O 2.338442 1.169221 1.538531 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.169221

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.169221

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.5561246 11.5561246

Isotopes: O-16,C-12,O-16

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital Symmetries:

Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)

(PIU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)

(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)

(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)

(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)

(SGG) (SGG) (SGU)

The electronic state is 1-SGG.

Alpha occ. eigenvalues -- -19.23661 -19.23660 -10.38532 -1.16095 -1.11961

Alpha occ. eigenvalues -- -0.56235 -0.51655 -0.51275 -0.51275 -0.36997

Alpha occ. eigenvalues -- -0.36997

Alpha virt. eigenvalues -- 0.02987 0.02987 0.08430 0.36578 0.47261

Alpha virt. eigenvalues -- 0.47261 0.58431 0.73520 0.78154 0.87419

Alpha virt. eigenvalues -- 0.87419 1.03762 1.04164 1.04164 1.37739

Alpha virt. eigenvalues -- 1.39390 1.39391 1.40635 1.40635 1.72628

Alpha virt. eigenvalues -- 1.72628 1.83356 2.02755 2.02756 2.12096

Alpha virt. eigenvalues -- 2.12096 2.72054 2.91515 2.95390 2.95390

Alpha virt. eigenvalues -- 3.04920 3.74160 4.38880 4.44996

Condensed to atoms (all electrons):

1 2 3

1 O 7.793961 0.587440 -0.021647

2 C 0.587440 4.105613 0.587440

3 O -0.021647 0.587440 7.793961

Total atomic charges:

1

1 O -0.359754

2 C 0.719507

3 O -0.359754

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 O -0.359754

2 C 0.719507

3 O -0.359754

Sum of Mulliken charges= 0.00000

Electronic spatial extent (au): <R**2>= 113.6614

Charge= 0.0000 electrons

Dipole moment (Debye):

X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000

Quadrupole moment (Debye-Ang):

XX= -14.4512 YY= -14.4512 ZZ= -18.9148

XY= 0.0000 XZ= 0.0000 YZ= 0.0000

Octapole moment (Debye-Ang**2):

XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000

XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000

YYZ= 0.0000 XYZ= 0.0000

Hexadecapole moment (Debye-Ang**3):

XXXX= -10.3569 YYYY= -10.3569 ZZZZ= -100.5042 XXXY= 0.0000

XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000

ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0730 YYZZ= -18.0730

XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000

N-N= 5.793147376124D+01 E-N=-5.588845802030D+02 KE= 1.869155709561D+02

Symmetry AG KE= 1.008891765175D+02

Symmetry B1G KE= 1.330032624780D-33

Symmetry B2G KE= 4.896489310827D+00

Symmetry B3G KE= 4.896489310827D+00

Symmetry AU KE= 2.734793901036D-34

Symmetry B1U KE= 6.901016405342D+01

Symmetry B2U KE= 3.611625881777D+00

Symmetry B3U KE= 3.611625881778D+00

1\1\GINC-TEA\FOpt\RB3LYP\6-31G(d)\C1O2\AXEL\08-Jun-2000\1\\#B3LYP/6-31

G(D) FOPT=Z-MAT FREQ\\co2 optimization and frequency analysis\\0,1\O\C

,1,B1\X,2,1.,1,90.\O,2,B1,3,90.,1,180.,0\\B1=1.16922087\\Version=SGI-G

98RevA.6\State=1-SGG\HF=-188.5809402\RMSD=5.253e-09\RMSF=5.463e-05\Dip

ole=0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@

... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES,

TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO.

DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN

Job cpu time: 0 days 0 hours 0 minutes 26.8 seconds.

File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1

Normal termination of Gaussian 98.

Link1: Proceeding to internal job step number 2.

--------------------------------------------------

#N Geom=AllCheck Guess=TCheck RB3LYP/6-31G(d) Freq

--------------------------------------------------

1/10=4,18=40,29=7,30=1,38=1/1,3;

2/14=103/2;

3/5=1,6=6,7=1,11=2,25=1,30=1/1,2,3;

4/5=101,7=1/1;

5/5=2,42=-5/2;

8/6=4,11=11,23=2/1;

11/6=1,8=1,9=11,15=111,16=11/1,2,10;

10/6=1/2;

6/7=2,8=2,9=2,10=2,18=1,28=1/1;

7/8=1,10=1,25=1/1,2,3,16;

1/10=4,18=40,30=1/3;

99//99;

---------------------------------------

co2 optimization and frequency analysis

---------------------------------------

Z-Matrix taken from the checkpoint file:

co2.chk

Charge = 0 Multiplicity = 1

O

C,1,B1

X,2,1.,1,90.

O,2,B1,3,90.,1,180.,0

Variables:

B1=1.16922087

Recover connectivity data from disk.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Initialization pass.

----------------------------

! Initial Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.1692 calculate D2E/DX2 analytically !

------------------------------------------------------------------------

Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07

Number of steps in this run= 20 maximum allowed number of steps= 100.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

------------------------------------------------------------------------

Z-MATRIX (ANGSTROMS AND DEGREES)

CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 1 O

2 2 C 1 1.169221( 1)

3 X 2 1.000000( 2) 1 90.000( 4)

4 3 O 2 1.169221( 3) 3 90.000( 5) 1 180.000( 6) 0

------------------------------------------------------------------------

Z-Matrix orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 0.000000

2 6 0 0.000000 0.000000 1.169221

3 -1 0 1.000000 0.000000 1.169221

4 8 0 0.000000 0.000000 2.338442

---------------------------------------------------------------------

Distance matrix (angstroms):

1 2 3 4

1 O 0.000000

2 C 1.169221 0.000000

3 X 1.538531 1.000000 0.000000

4 O 2.338442 1.169221 1.538531 0.000000

Interatomic angles:

O1-C2-X3= 90. O1-C2-O4=180. X3-C2-O4= 90.

Stoichiometry CO2

Framework group D*H[O(C),C*(O.O)]

Deg. of freedom 1

Full point group D*H NOp 8

Largest Abelian subgroup D2H NOp 8

Largest concise Abelian subgroup C2 NOp 2

Standard orientation:

---------------------------------------------------------------------

Center Atomic Atomic Coordinates (Angstroms)

Number Number Type X Y Z

---------------------------------------------------------------------

1 8 0 0.000000 0.000000 1.169221

2 6 0 0.000000 0.000000 0.000000

3 8 0 0.000000 0.000000 -1.169221

---------------------------------------------------------------------

Rotational constants (GHZ): 0.0000000 11.5561246 11.5561246

Isotopes: O-16,C-12,O-16

The smallest eigenvalue of the nuclear repulsion Hessian is 2.37D+01.

Standard basis: 6-31G(d) (6D, 7F)

There are 14 symmetry adapted basis functions of AG symmetry.

There are 2 symmetry adapted basis functions of B1G symmetry.

There are 4 symmetry adapted basis functions of B2G symmetry.

There are 4 symmetry adapted basis functions of B3G symmetry.

There are 1 symmetry adapted basis functions of AU symmetry.

There are 10 symmetry adapted basis functions of B1U symmetry.

There are 5 symmetry adapted basis functions of B2U symmetry.

There are 5 symmetry adapted basis functions of B3U symmetry.

Crude estimate of integral set expansion from redundant integrals=1.014.

Integral buffers will be 262144 words long.

Raffenetti 2 integral format.

Two-electron integral symmetry is turned on.

45 basis functions 84 primitive gaussians

11 alpha electrons 11 beta electrons

nuclear repulsion energy 57.9314737612 Hartrees.

One-electron integrals computed using PRISM.

NBasis= 45 RedAO= T NBF= 14 2 4 4 1 10 5 5

NBsUse= 45 1.00D-04 NBFU= 14 2 4 4 1 10 5 5

Initial guess read from the checkpoint file:

co2.chk

Initial guess orbital symmetries:

Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)

(PIU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)

(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)

(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)

(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)

(SGG) (SGG) (SGU)

Requested convergence on RMS density matrix=1.00D-08 within 64 cycles.

Requested convergence on MAX density matrix=1.00D-06.

Keep R1 and R2 integrals in memory in canonical form, NReq= 1513623.

SCF Done: E(RB+HF-LYP) = -188.580940212 A.U. after 1 cycles

Convg = 0.9184D-09 -V/T = 2.0089

S**2 = 0.0000

Range of M.O.s used for correlation: 1 45

NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0

NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34

G2DrvN: will do 3 atoms at a time, making 1 passes doing MaxLOS=2.

FoFDir used for L=0 through L=2.

Differentiating once with respect to electric field.

with respect to dipole field.

Differentiating once with respect to nuclear coordinates.

Store integrals in memory, NReq= 1512634.

There are 9 degrees of freedom in the 1st order CPHF.

9 vectors were produced by pass 0.

AX will form 9 AO Fock derivatives at one time.

9 vectors were produced by pass 1.

9 vectors were produced by pass 2.

9 vectors were produced by pass 3.

9 vectors were produced by pass 4.

7 vectors were produced by pass 5.

2 vectors were produced by pass 6.

1 vectors were produced by pass 7.

Inv2: IOpt= 1 Iter= 1 AM= 8.06D-16 Conv= 1.00D-12.

Inverted reduced A of dimension 55 with in-core refinement.

**********************************************************************

Population analysis using the SCF density.

**********************************************************************

Orbital Symmetries:

Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU)

(PIU) (PIG) (PIG)

Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU)

(SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG)

(DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG)

(DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG)

(SGG) (SGG) (SGU)

The electronic state is 1-SGG.

Alpha occ. eigenvalues -- -19.23661 -19.23660 -10.38532 -1.16095 -1.11961

Alpha occ. eigenvalues -- -0.56235 -0.51655 -0.51275 -0.51275 -0.36997

Alpha occ. eigenvalues -- -0.36997

Alpha virt. eigenvalues -- 0.02987 0.02987 0.08430 0.36578 0.47261

Alpha virt. eigenvalues -- 0.47261 0.58431 0.73520 0.78154 0.87419

Alpha virt. eigenvalues -- 0.87419 1.03762 1.04164 1.04164 1.37739

Alpha virt. eigenvalues -- 1.39390 1.39391 1.40635 1.40635 1.72628

Alpha virt. eigenvalues -- 1.72628 1.83356 2.02755 2.02756 2.12096

Alpha virt. eigenvalues -- 2.12096 2.72054 2.91515 2.95390 2.95390

Alpha virt. eigenvalues -- 3.04920 3.74160 4.38880 4.44996

Condensed to atoms (all electrons):

1 2 3

1 O 7.793961 0.587440 -0.021647

2 C 0.587440 4.105613 0.587440

3 O -0.021647 0.587440 7.793961

Total atomic charges:

1

1 O -0.359754

2 C 0.719507

3 O -0.359754

Sum of Mulliken charges= 0.00000

Atomic charges with hydrogens summed into heavy atoms:

1

1 O -0.359754

2 C 0.719507

3 O -0.359754

Sum of Mulliken charges= 0.00000

Electronic spatial extent (au): <R**2>= 113.6614

Charge= 0.0000 electrons

Dipole moment (Debye):

X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000

Quadrupole moment (Debye-Ang):

XX= -14.4512 YY= -14.4512 ZZ= -18.9148

XY= 0.0000 XZ= 0.0000 YZ= 0.0000

Octapole moment (Debye-Ang**2):

XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000

XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000

YYZ= 0.0000 XYZ= 0.0000

Hexadecapole moment (Debye-Ang**3):

XXXX= -10.3569 YYYY= -10.3569 ZZZZ= -100.5042 XXXY= 0.0000

XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000

ZZZY= 0.0000 XXYY= -3.4523 XXZZ= -18.0730 YYZZ= -18.0730

XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000

N-N= 5.793147376124D+01 E-N=-5.588845807034D+02 KE= 1.869155712560D+02

Symmetry AG KE= 1.008891765837D+02

Symmetry B1G KE= 1.330032593616D-33

Symmetry B2G KE= 4.896489345690D+00

Symmetry B3G KE= 4.896489345690D+00

Symmetry AU KE= 2.734793719553D-34

Symmetry B1U KE= 6.901016413163D+01

Symmetry B2U KE= 3.611625924652D+00

Symmetry B3U KE= 3.611625924652D+00

Exact polarizability: 7.689 0.000 7.689 0.000 0.000 22.076

Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.789

Full mass-weighted force constant matrix:

Low frequencies --- 0.0017 0.0018 0.0021 11.1957 11.1958 640.2356

Low frequencies --- 640.2356 1371.7902 2435.8482

Harmonic frequencies (cm**-1), IR intensities (KM/Mole),

Raman scattering activities (A**4/AMU), Raman depolarization ratios,

reduced masses (AMU), force constants (mDyne/A) and normal coordinates:

1 2 3

PIU PIU SGG

Frequencies -- 640.2356 640.2356 1371.7902

Red. masses -- 12.8774 12.8774 15.9949

Frc consts -- 3.1100 3.1100 17.7340

IR Inten -- 30.7135 30.7135 0.0000

Raman Activ -- 0.0000 0.0000 0.0000

Depolar -- 0.0000 0.0000 0.0000

Atom AN X Y Z X Y Z X Y Z

1 8 0.33 -0.05 0.00 0.05 0.33 0.00 0.00 0.00 0.71

2 6 -0.87 0.13 0.00 -0.13 -0.87 0.00 0.00 0.00 0.00

3 8 0.33 -0.05 0.00 0.05 0.33 0.00 0.00 0.00 -0.71

4

SGU

Frequencies -- 2435.8482

Red. masses -- 12.8774

Frc consts -- 45.0172

IR Inten -- 545.6258

Raman Activ -- 0.0000

Depolar -- 0.0000

Atom AN X Y Z

1 8 0.00 0.00 -0.33

2 6 0.00 0.00 0.88

3 8 0.00 0.00 -0.33

-------------------

- Thermochemistry -

-------------------

Temperature 298.150 Kelvin. Pressure 1.00000 Atm.

Atom 1 has atomic number 8 and mass 15.99491

Atom 2 has atomic number 6 and mass 12.00000

Atom 3 has atomic number 8 and mass 15.99491

Molecular mass: 43.98983 amu.

Principal axes and moments of inertia in atomic units:

1 2 3

EIGENVALUES -- 0.00000 156.17183 156.17183

X 0.00000 0.80268 -0.59641

Y 0.00000 0.59641 0.80268

Z 1.00000 0.00000 0.00000

THIS MOLECULE IS A PROLATE SYMMETRIC TOP.

ROTATIONAL SYMMETRY NUMBER 2.

ROTATIONAL TEMPERATURE (KELVIN) 0.55460

ROTATIONAL CONSTANT (GHZ) 11.556125

Zero-point vibrational energy 30433.7 (Joules/Mol)

7.27382 (Kcal/Mol)

VIBRATIONAL TEMPERATURES: 921.15 921.15 1973.69 3504.62

(KELVIN)

Zero-point correction= 0.011592 (Hartree/Particle)

Thermal correction to Energy= 0.014239

Thermal correction to Enthalpy= 0.015183

Thermal correction to Gibbs Free Energy= -0.009127

Sum of electronic and zero-point Energies= -188.569349

Sum of electronic and thermal Energies= -188.566701

Sum of electronic and thermal Enthalpies= -188.565757

Sum of electronic and thermal Free Energies= -188.590068

E (Thermal) CV S

KCAL/MOL CAL/MOL-KELVIN CAL/MOL-KELVIN

TOTAL 8.935 6.982 51.165

ELECTRONIC 0.000 0.000 0.000

TRANSLATIONAL 0.889 2.981 37.270

ROTATIONAL 0.592 1.987 13.104

VIBRATIONAL 7.454 2.014 0.791

Q LOG10(Q) LN(Q)

TOTAL BOT 0.157851D+05 4.198248 9.666822

TOTAL V=0 0.338815D+10 9.529963 21.943550

VIB (BOT) 0.512078D-05 -5.290664 -12.182203

VIB (V=0) 0.109914D+01 0.041051 0.094524

ELECTRONIC 0.100000D+01 0.000000 0.000000

TRANSLATIONAL 0.114680D+08 7.059489 16.255074

ROTATIONAL 0.268796D+03 2.429422 5.593952

***** Axes restored to original set *****

-------------------------------------------------------------------

Center Atomic Forces (Hartrees/Bohr)

Number Number X Y Z

-------------------------------------------------------------------

1 8 0.000000000 0.000000000 0.000115910

2 6 0.000000000 0.000000000 0.000000000

3 8 0.000000000 0.000000000 -0.000115910

-------------------------------------------------------------------

Cartesian Forces: Max 0.000115910 RMS 0.000054641

------------------------------------------------------------------------

Internal Coordinate Forces (Hartree/Bohr or radian)

Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J

------------------------------------------------------------------------

1 O

2 C 1 -0.000116( 1)

X 2 0.000000( 2) 1 0.000000( 4)

3 O 2 -0.000116( 3) 3 0.000000( 5) 1 0.000000( 6) 0

------------------------------------------------------------------------

Internal Forces: Max 0.000115910 RMS 0.000066921

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Berny optimization.

Search for a local minimum.

Step number 1 out of a maximum of 20

All quantities printed in internal units (Hartrees-Bohrs-Radians)

Second derivative matrix not updated -- analytic derivatives used.

The second derivative matrix:

B1

B1 2.27813

Eigenvalues --- 2.27813

Angle between quadratic step and forces= 0.00 degrees.

Linear search not attempted -- first point.

Variable Old X -DE/DX Delta X Delta X Delta X New X

(Linear) (Quad) (Total)

B1 2.20951 -0.00023 0.00000 -0.00010 -0.00010 2.20941

Item Value Threshold Converged?

Maximum Force 0.000232 0.000450 YES

RMS Force 0.000232 0.000300 YES

Maximum Displacement 0.000102 0.001800 YES

RMS Displacement 0.000102 0.001200 YES

Predicted change in Energy=-1.179489D-08

Optimization completed.

-- Stationary point found.

----------------------------

! Optimized Parameters !

! (Angstroms and Degrees) !

---------------------- ----------------------

! Name Value Derivative information (Atomic Units) !

------------------------------------------------------------------------

! B1 1.1692 -DE/DX = -0.0002 !

------------------------------------------------------------------------

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

1\1\GINC-TEA\Freq\RB3LYP\6-31G(d)\C1O2\AXEL\08-Jun-2000\1\\#N GEOM=ALL

CHECK GUESS=TCHECK RB3LYP/6-31G(D) FREQ\\co2 optimization and frequenc

y analysis\\0,1\O\C,1,B1\X,2,1.,1,90.\O,2,B1,3,90.,1,180.,0\\B1=1.1692

2087\\Version=SGI-G98RevA.6\State=1-SGG\HF=-188.5809402\RMSD=9.184e-10

\RMSF=5.464e-05\Dipole=0.,0.,0.\DipoleDeriv=-0.262166,0.,0.,0.,-0.2621

66,0.,0.,0.,-1.1049923,0.524332,0.,0.,0.,0.524332,0.,0.,0.,2.2099845,-

0.262166,0.,0.,0.,-0.262166,0.,0.,0.,-1.1049923\Polar=7.6889326,0.,7.6

889326,0.,0.,22.0762071\PG=D*H [O(C1),C*(O1.O1)]\NImag=0\\0.03387962,0

.,0.03387962,0.,0.,1.05939373,-0.06768337,0.,0.,0.13536674,0.,-0.06768

337,0.,0.,0.13536675,0.,0.,-0.97972181,0.,0.,1.95944362,0.03380375,0.,

0.,-0.06768337,0.,0.,0.03387962,0.,0.03380375,0.,0.,-0.06768338,0.,0.,

0.03387962,0.,0.,-0.07967192,0.,0.,-0.97972181,0.,0.,1.05939373\\0.,0.

,-0.00011591,0.,0.,0.,0.,0.,0.00011591\\\@

LET US LEARN TO DREAM, GENTLEMEN, THEN PERHAPS WE SHALL

DISCOVER THE TRUTH; BUT LET US BEWARE OF PUBLISHING

OUR DREAMS ABROAD BEFORE THEY HAVE BEEN SCRUTINIZED

BY OUR VIGILANT INTELLECT ... LET US ALWAYS ALLOW

THE FRUIT TO HANG UNTIL IT IS RIPE. UNRIPE FRUIT

BRINGS EVEN THE GROWER BUT LITTLE PROFIT; IT DAMAGES

THE HEALTH OF THOSE WHO CONSUME IT; IT ENDANGERS

PARTICULARLY THE YOUTH WHO CANNOT YET DISTINGUISH

BETWEEN RIPE AND UNRIPE FRUIT.

-- KEKULE, 1890

Job cpu time: 0 days 0 hours 0 minutes 38.4 seconds.

File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 6 Scr= 1

Normal termination of Gaussian 98.